Dipole and overlap integrals between slater-type functions and continuum coulomb functions

Published: 1 January 1976| Version 1 | DOI: 10.17632/9bnhxygxc5.1
Contributors:
Kate K. Docken,
A. Lewis Ford

Description

Title of program: ONEINT Catalogue Id: ABWB_v1_0 Nature of problem Two-center one-electron dipole and overlap integrals between Slater- type functions and Coulomb continuum functions can be useful in computing molecular photoionization cross-sections. The Slater functions are assumed to be centered on the nuclei, A and B, and the Coulomb function can be centered at nucleus A or any point between A and B. Versions of this program held in the CPC repository in Mendeley Data ABWB_v1_0; ONEINT; 10.1016/0010-4655(76)90039-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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Physical Chemistry, Molecular Physics, Computational Physics

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